2-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanoic acid

• ChemBase编号: 205818
• 分子式: C25H31NO6
• 平均质量: 441.51674
• 单一同位素质量: 441.21513772
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CCC)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C25H31NO6/c1-7-8-19(23(28)29)26-20(27)10-9-15-13(2)16-11-17-18(25(4,5)6)12-31-21(17)14(3)22(16)32-24(15)30/h11-12,19H,7-10H2,1-6H3,(H,26,27)(H,28,29)
• InChIKey: UMTRLAMTQAJXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanoic acid
• IUPAC传统名: 2-(3-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)pentanoic acid

登记号

• PubChem SID: 164261728
• PubChem CID: 3735214

理论计算性质

• Acid pKa: 3.5352263
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7375548
• LogD (pH = 7.4): 1.3307992
• Log P: 4.6953735
• 摩尔折射率: 120.0257 cm^3
• 极化性: 47.42627 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds